(E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile

C19H28N6OS — CID 176866981

About (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile

(E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile (PubChem CID 176866981) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile
• PubChem CID: 176866981
• Molecular Formula: C19H28N6OS
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.20
• IUPAC Name: (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile
• SMILES: CN/C(=C\C#N)NCC1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CCC1
• InChI: InChI=1S/C19H28N6OS/c1-18(2,3)17-23-13-7-11-27(26)15(13)16(24-17)25-19(8-5-9-19)12-22-14(21-4)6-10-20/h6,21-22H,5,7-9,11-12H2,1-4H3,(H,23,24,25)/b14-6+
• InChIKey: WJUAFZUVEIQQFT-MKMNVTDBSA-N
• XLogP: 1.95
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile?

The IUPAC name of (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile (CID 176866981) is (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile is CN/C(=C\C#N)NCC1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CCC1.

What is the InChIKey of (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile?

The InChIKey is WJUAFZUVEIQQFT-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-18(2,3)17-23-13-7-11-27(26)15(13)16(24-17)25-19(8-5-9-19)12-22-14(21-4)6-10-20/h6,21-22H,5,7-9,11-12H2,1-4H3,(H,23,24,25)/b14-6+.

What are the key properties of (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile?

(E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile has a molecular weight of 388.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile is sourced from PubChem (CID 176866981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).